2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate

C25H32N4O7 — CID 87417619

IUPAC2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate
SMILESCCOC(C=O)N1CCN(Cc2cccc(Nc3ccc(C(=O)OCCOC)cc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H32N4O7/c1-3-35-24(18-30)28-11-9-27(10-12-28)17-19-5-4-6-21(15-19)26-22-8-7-20(16-23(22)29(32)33)25(31)36-14-13-34-2/h4-8,15-16,18,24,26H,3,9-14,17H2,1-2H3
InChIKeyTVKQPVWMBTWEGK-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.82
Rot. Bonds13

About 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate

2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate (PubChem CID 87417619) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate
PubChem CID87417619
Molecular FormulaC25H32N4O7
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate
SMILESCCOC(C=O)N1CCN(Cc2cccc(Nc3ccc(C(=O)OCCOC)cc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H32N4O7/c1-3-35-24(18-30)28-11-9-27(10-12-28)17-19-5-4-6-21(15-19)26-22-8-7-20(16-23(22)29(32)33)25(31)36-14-13-34-2/h4-8,15-16,18,24,26H,3,9-14,17H2,1-2H3
InChIKeyTVKQPVWMBTWEGK-UHFFFAOYSA-N
XLogP2.82
TPSA123.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate with MolForge

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Related Compounds

2-methoxyethyl 4-[3-[4-(1-butoxy-2-oxoethyl)piperazin-1-yl]anilino]-3-nitrobenzoate
CID 87417411
4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
CID 141030273
ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate
CID 22741906
CID 89007903
CID 89007903
N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide
CID 133347713
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
decyl 3-(2,4-dinitroanilino)benzoate
CID 3094919
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
CID 46818647
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051
N-[3-[[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]methyl]phenyl]acetamide
CID 96528343
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate?
The IUPAC name of 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate (CID 87417619) is 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate.
What is the SMILES notation for 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate?
The canonical SMILES for 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate is CCOC(C=O)N1CCN(Cc2cccc(Nc3ccc(C(=O)OCCOC)cc3[N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate?
The InChIKey is TVKQPVWMBTWEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-3-35-24(18-30)28-11-9-27(10-12-28)17-19-5-4-6-21(15-19)26-22-8-7-20(16-23(22)29(32)33)25(31)36-14-13-34-2/h4-8,15-16,18,24,26H,3,9-14,17H2,1-2H3.
What are the key properties of 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate?
2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate has a molecular weight of 500.55 g/mol, XLogP of 2.82, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate is sourced from PubChem (CID 87417619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).